FMO DATABASE

FMODB ID: 852YY

Calculation Name: 3QSQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QSQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9IFX1

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2670682.690587
FMO2-HF: Nuclear repulsion	2585013.561963
FMO2-HF: Total energy	-85669.128624
FMO2-MP2: Total energy	-85920.535435

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:430:GLU)

Summations of interaction energy for fragment #1(A:430:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-50.115	-56.134	32.467	-14.732	-11.717	0.059

Interaction energy analysis for fragmet #1(A:430:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.863 / q_NPA : -0.919

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	432	PHE	0	0.012	0.018	2.392	-6.201	-1.968	1.764	-2.281	-3.717	0.012
4	A	433	ARG	1	0.795	0.897	5.434	-27.290	-27.290	0.000	0.000	0.000	0.000
5	A	434	VAL	0	-0.020	-0.015	9.276	0.848	0.848	0.000	0.000	0.000	0.000
6	A	435	LEU	0	-0.003	0.007	11.954	-1.057	-1.057	0.000	0.000	0.000	0.000
7	A	436	LEU	0	-0.021	-0.009	13.733	0.067	0.067	0.000	0.000	0.000	0.000
8	A	437	THR	0	0.034	0.018	17.177	-0.651	-0.651	0.000	0.000	0.000	0.000
9	A	438	VAL	0	0.022	0.017	20.688	0.220	0.220	0.000	0.000	0.000	0.000
10	A	439	GLY	0	0.020	0.015	22.993	-0.350	-0.350	0.000	0.000	0.000	0.000
11	A	440	PRO	0	-0.023	-0.025	25.230	-0.245	-0.245	0.000	0.000	0.000	0.000
12	A	441	PRO	0	0.001	0.008	27.956	0.283	0.283	0.000	0.000	0.000	0.000
13	A	442	MET	0	-0.016	0.003	26.727	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	443	ALA	0	0.048	0.035	29.961	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	444	PRO	0	-0.019	-0.013	32.019	0.236	0.236	0.000	0.000	0.000	0.000
16	A	445	ASN	0	-0.049	-0.013	29.847	-0.256	-0.256	0.000	0.000	0.000	0.000
17	A	446	THR	0	0.024	-0.007	33.101	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	447	ALA	0	0.016	-0.005	32.962	0.160	0.160	0.000	0.000	0.000	0.000
19	A	448	ASN	0	-0.025	0.005	33.994	0.048	0.048	0.000	0.000	0.000	0.000
20	A	449	SER	0	-0.018	0.000	34.072	-0.208	-0.208	0.000	0.000	0.000	0.000
21	A	450	GLN	0	0.058	0.018	34.057	0.154	0.154	0.000	0.000	0.000	0.000
22	A	451	ASN	0	-0.049	-0.032	27.527	0.261	0.261	0.000	0.000	0.000	0.000
23	A	452	TRP	0	-0.016	-0.015	31.002	-0.160	-0.160	0.000	0.000	0.000	0.000
24	A	453	VAL	0	0.015	0.009	26.947	0.365	0.365	0.000	0.000	0.000	0.000
25	A	454	ASN	0	-0.047	-0.056	26.808	-0.801	-0.801	0.000	0.000	0.000	0.000
26	A	455	LYS	1	0.800	0.900	28.056	-8.803	-8.803	0.000	0.000	0.000	0.000
27	A	456	THR	0	0.013	-0.008	29.344	0.230	0.230	0.000	0.000	0.000	0.000
28	A	457	ILE	0	0.040	0.013	26.295	0.285	0.285	0.000	0.000	0.000	0.000
29	A	458	VAL	0	-0.015	-0.001	28.660	0.220	0.220	0.000	0.000	0.000	0.000
30	A	459	PRO	0	-0.001	0.018	30.880	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	460	PRO	0	-0.006	-0.018	32.785	-0.220	-0.220	0.000	0.000	0.000	0.000
32	A	461	GLU	-1	-0.823	-0.918	36.022	7.982	7.982	0.000	0.000	0.000	0.000
33	A	462	ASN	0	-0.085	-0.036	37.642	0.023	0.023	0.000	0.000	0.000	0.000
34	A	463	GLN	0	-0.005	0.013	33.812	0.284	0.284	0.000	0.000	0.000	0.000
35	A	464	TYR	0	0.030	-0.002	29.304	0.134	0.134	0.000	0.000	0.000	0.000
36	A	465	THR	0	0.010	0.019	26.971	0.031	0.031	0.000	0.000	0.000	0.000
37	A	466	VAL	0	-0.002	0.004	21.781	0.133	0.133	0.000	0.000	0.000	0.000
38	A	467	LYS	1	0.811	0.911	22.163	-11.626	-11.626	0.000	0.000	0.000	0.000
39	A	468	ILE	0	0.016	0.005	15.785	0.238	0.238	0.000	0.000	0.000	0.000
40	A	469	GLY	0	0.048	0.011	15.838	-0.214	-0.214	0.000	0.000	0.000	0.000
41	A	470	ILE	0	0.015	0.024	13.160	0.531	0.531	0.000	0.000	0.000	0.000
42	A	471	ASP	-1	-0.811	-0.877	16.194	14.904	14.904	0.000	0.000	0.000	0.000
43	A	472	LEU	0	-0.004	-0.004	19.961	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	473	GLU	-1	-0.909	-0.966	22.142	12.420	12.420	0.000	0.000	0.000	0.000
45	A	474	HIS	1	0.752	0.867	17.468	-14.517	-14.517	0.000	0.000	0.000	0.000
46	A	475	TYR	0	0.024	0.008	17.660	0.765	0.765	0.000	0.000	0.000	0.000
47	A	476	THR	0	0.014	0.013	18.139	-0.639	-0.639	0.000	0.000	0.000	0.000
48	A	477	THR	0	-0.063	-0.044	20.639	0.183	0.183	0.000	0.000	0.000	0.000
49	A	478	MET	0	0.006	0.021	21.764	0.339	0.339	0.000	0.000	0.000	0.000
50	A	479	GLN	0	0.024	0.020	22.710	-0.499	-0.499	0.000	0.000	0.000	0.000
51	A	480	GLY	0	0.053	0.022	23.307	-0.455	-0.455	0.000	0.000	0.000	0.000
52	A	481	PHE	0	-0.016	-0.027	22.297	0.560	0.560	0.000	0.000	0.000	0.000
53	A	482	THR	0	-0.010	-0.011	21.629	-0.595	-0.595	0.000	0.000	0.000	0.000
54	A	483	PRO	0	0.000	0.003	21.447	0.791	0.791	0.000	0.000	0.000	0.000
55	A	484	VAL	0	-0.016	0.005	17.471	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	485	GLU	-1	-0.820	-0.909	20.865	12.633	12.633	0.000	0.000	0.000	0.000
57	A	486	SER	0	-0.032	-0.020	19.150	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	487	VAL	0	-0.005	0.004	12.509	-0.400	-0.400	0.000	0.000	0.000	0.000
59	A	488	SER	0	-0.015	0.008	14.982	-0.184	-0.184	0.000	0.000	0.000	0.000
60	A	489	TRP	0	0.063	0.012	8.990	0.902	0.902	0.000	0.000	0.000	0.000
61	A	490	TYR	0	-0.014	-0.010	9.649	-1.792	-1.792	0.000	0.000	0.000	0.000
62	A	491	THR	0	0.031	0.001	6.422	2.500	2.500	0.000	0.000	0.000	0.000
63	A	492	ALA	0	0.041	0.022	4.465	-2.878	-2.876	-0.001	-0.006	0.005	0.000
64	A	493	ASP	-1	-0.891	-0.936	6.403	26.759	26.759	0.000	0.000	0.000	0.000
65	A	494	PHE	0	-0.029	-0.026	9.264	-1.916	-1.916	0.000	0.000	0.000	0.000
66	A	495	GLN	0	0.038	0.033	11.073	-1.804	-1.804	0.000	0.000	0.000	0.000
67	A	496	PRO	0	-0.013	-0.016	11.040	1.990	1.990	0.000	0.000	0.000	0.000
68	A	497	SER	0	-0.036	-0.018	8.391	2.123	2.123	0.000	0.000	0.000	0.000
69	A	498	ASP	-1	-0.875	-0.922	10.186	20.553	20.553	0.000	0.000	0.000	0.000
70	A	499	GLU	-1	-0.838	-0.922	9.448	25.123	25.123	0.000	0.000	0.000	0.000
71	A	500	PRO	0	-0.005	0.018	5.783	0.635	0.635	0.000	0.000	0.000	0.000
72	A	501	SER	0	-0.008	-0.027	7.138	-4.072	-4.072	0.000	0.000	0.000	0.000
73	A	502	PRO	0	-0.017	-0.001	7.352	3.945	3.945	0.000	0.000	0.000	0.000
74	A	503	ILE	0	-0.005	-0.001	6.676	0.934	0.934	0.000	0.000	0.000	0.000
75	A	504	PRO	0	0.011	-0.004	8.039	-3.959	-3.959	0.000	0.000	0.000	0.000
76	A	505	GLY	0	-0.022	-0.008	10.988	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	506	LEU	0	-0.047	-0.016	10.024	-2.026	-2.026	0.000	0.000	0.000	0.000
78	A	507	TYR	0	0.019	-0.001	13.244	0.220	0.220	0.000	0.000	0.000	0.000
79	A	508	ALA	0	0.016	0.012	16.246	-0.721	-0.721	0.000	0.000	0.000	0.000
80	A	509	ARG	1	0.822	0.903	17.553	-16.041	-16.041	0.000	0.000	0.000	0.000
81	A	510	VAL	0	0.043	0.018	22.238	-0.222	-0.222	0.000	0.000	0.000	0.000
82	A	511	ASN	0	0.027	0.008	25.990	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	512	ASN	0	-0.011	-0.015	23.676	0.375	0.375	0.000	0.000	0.000	0.000
84	A	513	THR	0	-0.007	0.022	24.176	0.319	0.319	0.000	0.000	0.000	0.000
85	A	514	LYS	1	0.924	0.965	18.512	-15.882	-15.882	0.000	0.000	0.000	0.000
86	A	515	LYS	1	0.869	0.933	21.142	-12.533	-12.533	0.000	0.000	0.000	0.000
87	A	516	ALA	0	0.001	0.003	18.447	-0.281	-0.281	0.000	0.000	0.000	0.000
88	A	517	ASP	-1	-0.825	-0.898	13.787	19.767	19.767	0.000	0.000	0.000	0.000
89	A	518	VAL	0	-0.024	-0.025	10.909	-0.593	-0.593	0.000	0.000	0.000	0.000
90	A	519	TYR	0	-0.008	-0.030	9.427	0.904	0.904	0.000	0.000	0.000	0.000
91	A	520	GLY	0	0.031	0.026	7.742	4.339	4.339	0.000	0.000	0.000	0.000
92	A	521	VAL	0	-0.068	-0.023	7.884	-3.789	-3.789	0.000	0.000	0.000	0.000
93	A	522	GLN	0	0.033	0.016	8.918	1.043	1.043	0.000	0.000	0.000	0.000
94	A	523	GLN	0	0.002	-0.008	11.441	-1.445	-1.445	0.000	0.000	0.000	0.000
95	A	524	PHE	0	0.033	0.037	14.230	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	525	LYS	1	0.863	0.920	16.236	-16.394	-16.394	0.000	0.000	0.000	0.000
97	A	526	SER	0	-0.030	-0.009	19.784	-0.296	-0.296	0.000	0.000	0.000	0.000
98	A	527	SER	0	0.035	0.025	23.287	0.005	0.005	0.000	0.000	0.000	0.000
99	A	528	HIS	0	-0.046	-0.019	26.250	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	529	THR	0	0.006	0.003	29.513	-0.277	-0.277	0.000	0.000	0.000	0.000
101	A	530	ASN	0	0.030	0.002	29.494	0.443	0.443	0.000	0.000	0.000	0.000
102	A	531	ASN	0	-0.056	-0.022	29.475	0.246	0.246	0.000	0.000	0.000	0.000
103	A	532	ARG	1	0.922	0.951	29.153	-9.369	-9.369	0.000	0.000	0.000	0.000
104	A	533	HIS	1	0.826	0.884	24.136	-11.084	-11.084	0.000	0.000	0.000	0.000
105	A	534	GLN	0	0.030	0.014	23.502	-0.561	-0.561	0.000	0.000	0.000	0.000
106	A	535	ILE	0	-0.023	-0.024	18.199	0.341	0.341	0.000	0.000	0.000	0.000
107	A	536	THR	0	-0.028	-0.021	18.980	-0.564	-0.564	0.000	0.000	0.000	0.000
108	A	537	SER	0	-0.024	0.005	15.482	0.975	0.975	0.000	0.000	0.000	0.000
109	A	538	VAL	0	-0.032	-0.020	13.720	-1.007	-1.007	0.000	0.000	0.000	0.000
110	A	539	PHE	0	0.011	-0.011	13.049	1.374	1.374	0.000	0.000	0.000	0.000
111	A	540	LEU	0	0.045	0.047	11.049	-1.581	-1.581	0.000	0.000	0.000	0.000
112	A	541	VAL	0	-0.026	-0.028	13.047	1.432	1.432	0.000	0.000	0.000	0.000
113	A	542	ARG	1	0.881	0.937	15.635	-19.678	-19.678	0.000	0.000	0.000	0.000
114	A	543	VAL	0	-0.039	-0.007	17.393	0.142	0.142	0.000	0.000	0.000	0.000
115	A	544	THR	0	0.054	0.029	18.198	-0.540	-0.540	0.000	0.000	0.000	0.000
116	A	545	THR	0	-0.065	-0.041	20.968	-0.639	-0.639	0.000	0.000	0.000	0.000
117	A	546	SER	0	0.034	0.020	24.727	0.258	0.258	0.000	0.000	0.000	0.000
118	A	547	PHE	0	-0.053	-0.028	23.712	-0.178	-0.178	0.000	0.000	0.000	0.000
119	A	548	GLN	0	-0.001	0.000	28.871	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	549	VAL	0	-0.014	-0.001	28.088	0.050	0.050	0.000	0.000	0.000	0.000
121	A	550	ILE	0	0.048	0.039	31.079	0.023	0.023	0.000	0.000	0.000	0.000
122	A	551	ASN	0	-0.068	-0.065	29.000	0.414	0.414	0.000	0.000	0.000	0.000
123	A	552	TYR	0	0.056	0.031	32.646	-0.288	-0.288	0.000	0.000	0.000	0.000
124	A	553	THR	0	-0.030	-0.010	31.097	0.155	0.155	0.000	0.000	0.000	0.000
125	A	554	SER	0	0.008	-0.026	32.197	-0.399	-0.399	0.000	0.000	0.000	0.000
126	A	555	TYR	0	0.035	0.034	31.938	0.158	0.158	0.000	0.000	0.000	0.000
127	A	556	PHE	0	0.035	0.016	27.111	-0.246	-0.246	0.000	0.000	0.000	0.000
128	A	557	ILE	0	-0.015	-0.007	32.580	-0.185	-0.185	0.000	0.000	0.000	0.000
129	A	558	ARG	1	0.939	0.960	34.841	-8.448	-8.448	0.000	0.000	0.000	0.000
130	A	559	GLY	0	0.017	0.034	37.623	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	560	ALA	0	0.007	0.001	41.153	0.112	0.112	0.000	0.000	0.000	0.000
132	A	561	GLU	-1	-0.842	-0.927	42.582	6.895	6.895	0.000	0.000	0.000	0.000
133	A	562	SER	0	-0.023	-0.005	45.002	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	563	GLY	0	-0.002	-0.007	47.073	0.038	0.038	0.000	0.000	0.000	0.000
135	A	564	SER	0	0.003	-0.001	44.060	0.047	0.047	0.000	0.000	0.000	0.000
136	A	565	ASN	0	-0.038	-0.011	43.242	0.091	0.091	0.000	0.000	0.000	0.000
137	A	566	VAL	0	0.001	-0.006	37.437	0.125	0.125	0.000	0.000	0.000	0.000
138	A	567	SER	0	-0.005	-0.003	39.285	0.105	0.105	0.000	0.000	0.000	0.000
139	A	568	ASN	0	-0.034	-0.032	35.461	0.426	0.426	0.000	0.000	0.000	0.000
140	A	569	LEU	0	-0.017	0.004	29.971	-0.163	-0.163	0.000	0.000	0.000	0.000
141	A	570	LYS	1	0.878	0.932	33.357	-7.794	-7.794	0.000	0.000	0.000	0.000
142	A	571	ILE	0	0.009	0.017	30.884	0.092	0.092	0.000	0.000	0.000	0.000
143	A	572	ARG	1	0.829	0.913	33.446	-8.400	-8.400	0.000	0.000	0.000	0.000
144	A	573	ASP	-1	-0.797	-0.902	36.105	8.076	8.076	0.000	0.000	0.000	0.000
145	A	574	GLN	0	0.060	0.034	37.774	0.218	0.218	0.000	0.000	0.000	0.000
146	A	575	THR	0	-0.021	-0.002	35.480	0.197	0.197	0.000	0.000	0.000	0.000
147	A	576	TYR	0	-0.021	-0.024	36.369	-0.330	-0.330	0.000	0.000	0.000	0.000
148	A	577	HIS	0	0.013	0.014	35.994	0.223	0.223	0.000	0.000	0.000	0.000
149	A	578	THR	0	0.009	0.013	34.200	-0.158	-0.158	0.000	0.000	0.000	0.000
150	A	579	PRO	0	0.008	0.005	34.000	0.255	0.255	0.000	0.000	0.000	0.000
151	A	580	LEU	0	-0.024	0.004	28.235	0.048	0.048	0.000	0.000	0.000	0.000
152	A	581	GLN	0	0.051	0.022	30.123	0.071	0.071	0.000	0.000	0.000	0.000
153	A	582	PHE	0	0.012	0.000	23.574	0.275	0.275	0.000	0.000	0.000	0.000
154	A	583	THR	0	-0.012	-0.018	25.604	-0.417	-0.417	0.000	0.000	0.000	0.000
155	A	584	GLN	0	0.037	-0.007	23.548	0.236	0.236	0.000	0.000	0.000	0.000
156	A	585	GLY	0	0.008	0.012	21.019	-0.414	-0.414	0.000	0.000	0.000	0.000
157	A	586	LYS	1	0.820	0.903	20.565	-12.016	-12.016	0.000	0.000	0.000	0.000
158	A	587	TRP	0	0.007	0.012	13.191	0.444	0.444	0.000	0.000	0.000	0.000
159	A	588	TYR	0	-0.005	-0.021	18.270	-1.206	-1.206	0.000	0.000	0.000	0.000
160	A	589	LEU	0	0.032	0.041	15.812	1.164	1.164	0.000	0.000	0.000	0.000
161	A	590	LEU	0	-0.045	-0.030	17.463	-1.161	-1.161	0.000	0.000	0.000	0.000
162	A	591	THR	0	0.014	0.001	17.618	0.722	0.722	0.000	0.000	0.000	0.000
163	A	592	SER	0	-0.018	-0.013	19.460	-0.719	-0.719	0.000	0.000	0.000	0.000
164	A	593	THR	0	0.017	-0.011	20.215	0.526	0.526	0.000	0.000	0.000	0.000
165	A	594	VAL	0	-0.026	-0.004	21.443	-0.524	-0.524	0.000	0.000	0.000	0.000
166	A	595	MET	0	-0.026	0.010	24.142	0.083	0.083	0.000	0.000	0.000	0.000
167	A	596	HIS	0	-0.002	0.002	22.813	0.333	0.333	0.000	0.000	0.000	0.000
168	A	597	ASP	-1	-0.824	-0.908	26.357	9.444	9.444	0.000	0.000	0.000	0.000
169	A	598	GLY	0	0.034	0.029	27.314	0.321	0.321	0.000	0.000	0.000	0.000
170	A	599	PRO	0	0.041	0.012	25.912	0.016	0.016	0.000	0.000	0.000	0.000
171	A	600	THR	0	-0.006	-0.010	21.652	0.055	0.055	0.000	0.000	0.000	0.000
172	A	601	SER	0	0.031	0.018	20.068	0.399	0.399	0.000	0.000	0.000	0.000
173	A	602	SER	0	-0.016	-0.010	17.320	0.642	0.642	0.000	0.000	0.000	0.000
174	A	603	GLY	0	0.031	0.018	13.590	-0.165	-0.165	0.000	0.000	0.000	0.000
175	A	604	TRP	0	0.031	0.014	11.074	-0.322	-0.322	0.000	0.000	0.000	0.000
176	A	605	VAL	0	-0.034	-0.026	13.715	-0.508	-0.508	0.000	0.000	0.000	0.000
177	A	606	TRP	0	0.029	0.024	13.247	-0.131	-0.131	0.000	0.000	0.000	0.000
178	A	607	MET	0	-0.006	-0.009	18.147	-0.585	-0.585	0.000	0.000	0.000	0.000
179	A	608	ASN	0	0.077	0.050	21.339	0.501	0.501	0.000	0.000	0.000	0.000
180	A	609	GLN	0	-0.014	-0.006	23.787	-0.317	-0.317	0.000	0.000	0.000	0.000
181	A	610	GLU	-1	-0.816	-0.909	25.883	9.584	9.584	0.000	0.000	0.000	0.000
182	A	611	LEU	0	0.019	0.016	26.469	-0.080	-0.080	0.000	0.000	0.000	0.000
183	A	612	THR	0	-0.010	-0.003	29.440	-0.343	-0.343	0.000	0.000	0.000	0.000
184	A	613	ASN	0	0.015	-0.013	32.246	0.187	0.187	0.000	0.000	0.000	0.000
185	A	614	ASN	0	-0.001	0.001	35.824	-0.092	-0.092	0.000	0.000	0.000	0.000
186	A	615	ILE	0	-0.003	0.021	31.130	-0.103	-0.103	0.000	0.000	0.000	0.000
187	A	616	ALA	0	-0.006	0.008	33.306	0.077	0.077	0.000	0.000	0.000	0.000
188	A	617	TYR	0	0.042	0.014	26.969	0.106	0.106	0.000	0.000	0.000	0.000
189	A	618	ARG	1	0.845	0.913	26.653	-10.816	-10.816	0.000	0.000	0.000	0.000
190	A	619	VAL	0	0.066	0.032	25.849	0.231	0.231	0.000	0.000	0.000	0.000
191	A	620	ASP	-1	-0.770	-0.840	20.829	13.667	13.667	0.000	0.000	0.000	0.000
192	A	621	PRO	0	0.072	0.004	18.493	-0.148	-0.148	0.000	0.000	0.000	0.000
193	A	622	GLY	0	0.031	0.018	18.715	0.408	0.408	0.000	0.000	0.000	0.000
194	A	623	MET	0	-0.057	-0.022	19.457	-0.119	-0.119	0.000	0.000	0.000	0.000
195	A	624	MET	0	-0.043	-0.024	22.744	-0.388	-0.388	0.000	0.000	0.000	0.000
196	A	625	TYR	0	-0.013	-0.010	19.629	-0.112	-0.112	0.000	0.000	0.000	0.000
197	A	626	LEU	0	-0.005	0.007	22.729	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	627	ILE	0	-0.020	-0.010	26.718	-0.345	-0.345	0.000	0.000	0.000	0.000
199	A	628	THR	0	0.020	-0.004	29.882	-0.423	-0.423	0.000	0.000	0.000	0.000
200	A	629	PRO	0	-0.037	-0.005	28.157	0.332	0.332	0.000	0.000	0.000	0.000
201	A	630	PRO	0	-0.007	0.019	24.079	-0.253	-0.253	0.000	0.000	0.000	0.000
202	A	631	PRO	0	0.018	0.012	27.064	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	632	ALA	0	0.036	0.015	26.722	0.397	0.397	0.000	0.000	0.000	0.000
204	A	633	ALA	0	-0.034	-0.021	25.356	-0.316	-0.316	0.000	0.000	0.000	0.000
205	A	634	SER	0	-0.048	-0.017	24.971	0.233	0.233	0.000	0.000	0.000	0.000
206	A	635	GLN	0	0.003	-0.026	19.336	0.348	0.348	0.000	0.000	0.000	0.000
207	A	636	LEU	0	-0.027	-0.004	18.589	-0.443	-0.443	0.000	0.000	0.000	0.000
208	A	637	TYR	0	-0.043	-0.036	12.963	0.880	0.880	0.000	0.000	0.000	0.000
209	A	638	PHE	0	-0.042	-0.025	12.908	-0.639	-0.639	0.000	0.000	0.000	0.000
210	A	639	GLU	-1	-0.788	-0.864	9.541	22.871	22.871	0.000	0.000	0.000	0.000
211	A	640	LEU	0	-0.050	-0.018	7.904	-1.729	-1.729	0.000	0.000	0.000	0.000
212	A	641	HIS	0	-0.011	-0.010	4.583	5.423	5.482	-0.001	-0.039	-0.019	0.000
213	A	642	THR	0	0.033	-0.023	1.569	-33.239	-44.586	30.258	-12.003	-6.908	0.046
214	A	643	VAL	0	0.004	-0.004	2.467	-2.933	-1.882	0.448	-0.400	-1.099	0.001
215	A	644	LEU	0	-0.014	-0.010	4.682	-2.779	-2.796	-0.001	-0.003	0.021	0.000
216	A	645	PRO	0	-0.004	0.012	7.652	-1.865	-1.865	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:430:GLU)